(E)-2-HEPTENAL

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Synonyms
UNII 4NJZ8GMQ6F
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key NDFKTBCGKNOHPJ-AATRIKPKSA-N
Smiles CCCC\C=C\C=O
InChI
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O
Molecular Weight 112.17
AlogP 2.29
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 8.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 0.0625 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus 18.0 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 0.125 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus 76.3 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 0.25 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus 97.8 %
Nematicidal activity against Bursaphelenchus xylophilus at 0.5 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL454759
FDA SRS 4NJZ8GMQ6F
PubChem 5283316
SureChEMBL SCHEMBL120185
ZINC ZINC02017189
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